1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 486582
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(C(=O)CCN(Cc2c(F)cccc2Cl)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H22ClFN2O2/c1-26-16-7-5-15(6-8-16)13-24-12-11-23(10-9-20(24)25)14-17-18(21)3-2-4-19(17)22/h2-8H,9-14H2,1H3
• InChIKey: LFKWZFWNWNHVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2-chloro-6-fluorobenzyl)-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.699335
• LogD (pH = 7.4): 3.3898692
• Log P: 3.4120717
• 摩尔折射率: 101.1283 cm^3
• 极化性: 38.875584 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4